methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate

C7H11N3O2S — CID 115622681

IUPACmethyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCSC)n1
InChIInChI=1S/C7H11N3O2S/c1-12-7(11)6-8-5-10(9-6)3-4-13-2/h5H,3-4H2,1-2H3
InChIKeyMTOSMLAIKJLZBE-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.43
Rot. Bonds4

About methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate

methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 115622681) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
PubChem CID115622681
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Namemethyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCSC)n1
InChIInChI=1S/C7H11N3O2S/c1-12-7(11)6-8-5-10(9-6)3-4-13-2/h5H,3-4H2,1-2H3
InChIKeyMTOSMLAIKJLZBE-UHFFFAOYSA-N
XLogP0.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate (CID 115622681) is methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CCSC)n1.
What is the InChIKey of methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is MTOSMLAIKJLZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-12-7(11)6-8-5-10(9-6)3-4-13-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 201.25 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 115622681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).